2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C16H24N2O2S — CID 106482436

IUPAC2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CCOC2)C1CCCCC1
InChIInChI=1S/C16H24N2O2S/c1-2-20-14(11-6-4-3-5-7-11)15-17-13-8-9-19-10-12(13)16(21)18-15/h11,14H,2-10H2,1H3,(H,17,18,21)
InChIKeyKRKONKUPLMNEHI-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.87
Rot. Bonds4

About 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 106482436) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID106482436
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CCOC2)C1CCCCC1
InChIInChI=1S/C16H24N2O2S/c1-2-20-14(11-6-4-3-5-7-11)15-17-13-8-9-19-10-12(13)16(21)18-15/h11,14H,2-10H2,1H3,(H,17,18,21)
InChIKeyKRKONKUPLMNEHI-UHFFFAOYSA-N
XLogP3.87
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
6-tert-butyl-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475865
2-[cyclohexyl(ethoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476883
2-[cyclohexyl(methoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477039
2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477140
2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477288
2-[Cyclohexyl(ethoxy)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477386
2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477642
2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477893
2-[cyclohexyl(methoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478048
2-[cyclohexyl(ethoxy)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478142
2-[cyclohexyl(methoxy)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478297

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 106482436) is 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is CCOC(c1nc(=S)c2c([nH]1)CCOC2)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is KRKONKUPLMNEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-20-14(11-6-4-3-5-7-11)15-17-13-8-9-19-10-12(13)16(21)18-15/h11,14H,2-10H2,1H3,(H,17,18,21).
What are the key properties of 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 308.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(ethoxy)methyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).